{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol

• ChemBase ID: 730600
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-3-7-20(14-25)8-5-10-24(13-20)19(26)17-12-22-18(23-15(17)2)16-6-4-9-21-11-16/h4,6,9,11-12,25H,3,5,7-8,10,13-14H2,1-2H3
• InChIKey: JHHNFWZPRJXRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol
• IUPAC Traditional name: {1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3-propylpiperidin-3-yl}methanol
• Synonyms: {1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-3-propylpiperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7957653
• LogD (pH = 7.4): 1.80397
• Log P: 1.8040758
• Molar Refractivity: 111.4282 cm^3
• Polarizability: 38.98542 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -2.9
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5